UCSF

ZINC64548824

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 29 Yes

Popular Name: (3-chloro-4-fluoro-phenyl)-[(1R,5S)-3-hydroxy-3-[[(5-methyl-2-pyridyl)methylamino]methyl]-8-azabicyc (3-chloro-4-fluoro-phenyl)-[(1R,…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 8.32 -57.99 3 5 1 70 418.92 5 ↓
Hi High (pH 8-9.5) 2.35 6.88 -11.22 2 5 0 65 417.912 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 18 0.37 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 18 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Serotonin receptors

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.